isopyrazam_syn_CONF73_water

Title:	isopyrazam_syn_CONF73_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/422296
Program:	Orca 4.2.1 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C20H23F2N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

49
isopyrazam_syn_CONF73_water
F	2.407671	0.040472	-2.699671
F	3.376094	1.981694	-2.459558
O	0.870135	-0.854329	1.845388
N	0.540474	-0.878027	-0.398810
N	4.731586	0.344408	0.858924
N	4.479171	0.879324	-0.329446
C	-3.290444	0.968545	0.829788
C	-1.905348	0.401134	1.221738
C	-4.004069	-0.393330	0.996238
C	-2.223413	-0.173711	2.623955
C	-3.665760	-0.714471	2.469905
C	-1.817194	-0.775916	0.286446
C	-3.120928	-1.270503	0.152018
C	-3.399320	1.648734	-0.531518
C	-0.780090	-1.372598	-0.407792
C	-3.408551	-2.352541	-0.652696
C	-2.499118	2.878587	-0.593946
C	-4.844259	2.037446	-0.826792
C	-1.068212	-2.463359	-1.236915
C	-2.360454	-2.943742	-1.358869
C	1.278816	-0.642952	0.713442
C	2.633275	-0.119790	0.481968
C	3.215551	0.608570	-0.578257
C	3.663037	-0.253845	1.390766
C	2.576559	1.092602	-1.831711
C	6.048561	0.443857	1.451666
H	-3.637158	1.677426	1.592848
H	-1.068026	1.095220	1.206224
H	-5.066507	-0.437110	0.761462
H	-2.177686	0.621711	3.369487
H	-1.509686	-0.939287	2.919915
H	-3.746406	-1.780138	2.686044
H	-4.358647	-0.196163	3.134689
H	-3.071896	0.951200	-1.309873
H	-4.420903	-2.722188	-0.758111
H	-2.756815	3.595887	0.189584
H	-1.445005	2.624012	-0.473460
H	-2.599972	3.390432	-1.552721
H	-4.922743	2.554874	-1.784713
H	-5.502949	1.169148	-0.874081
H	-5.237106	2.708784	-0.058802
H	-0.267472	-2.929170	-1.798841
H	-2.553814	-3.782659	-2.014505
H	1.036338	-0.966307	-1.272275
H	3.697490	-0.738552	2.352904
H	1.599851	1.549586	-1.671046
H	5.995695	0.968722	2.402239
H	6.466315	-0.547092	1.611061
H	6.691264	0.996424	0.775047

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C25	1.374356
F2	C25	1.350531
O3	C21	1.221885
N4	C21	1.355549
N4	H44	1.008274
N4	C15	1.410167
N5	N6	1.327430
N5	C26	1.447638
N5	C24	1.335125
N6	C23	1.316036
C7	C14	1.525669
C7	H27	1.097717
C7	C9	1.546502
C7	C8	1.547279
C8	C12	1.505984
C8	C10	1.548491
C8	H28	1.087706
C9	C11	1.545729
C9	C13	1.504021
C9	H29	1.088949
C10	H30	1.091149
C10	C11	1.548069
C10	H31	1.087706
C11	H33	1.091180
C11	H32	1.090351
C12	C15	1.383322
C12	C13	1.400860
C13	C16	1.378803
C14	C17	1.525385
C14	C18	1.525166
C14	H34	1.095261
C15	C19	1.400078
C16	H35	1.082870
C16	C20	1.395244
C17	H36	1.093090
C17	H38	1.091516
C17	H37	1.091091
C18	H39	1.091560
C18	H40	1.090894
C18	H41	1.093084
C19	H42	1.083478
C19	C20	1.384027
C20	H43	1.082141
C21	C22	1.470319
C22	C24	1.379962
C22	C23	1.411960
C23	C25	1.487866
C24	H45	1.077886
C25	H46	1.090232
C26	H47	1.087137
C26	H49	1.084532
C26	H48	1.087155

Solvation input


CPCM Dielectric	-0.03440979Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1215.28962996	Eh
Nuclear Repulsion	2419.70644412	Eh
Electronic Energy	-3634.99607409	Eh
One Electron Energy	-6468.24663562	Eh
Two Electron Energy	2833.25056153	Eh
Potential Energy	-2425.47758121	Eh
Kinetic Energy	1210.18795125	Eh
Virial Ratio	2.00421561
Dispersion correction	-0.025642669	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-32.55297	33.13769	0.58472
y	6.55759	-6.48997	0.06763
z	13.76298	-13.13448	0.62850
μ [Debye]			2.18872

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1215.28962996	Eh
Final Single Point Energy	-1215.31527263
CPCM Dielectric	-0.03440979	Eh
Nuclear Repulsion	2419.70644412	Eh
Dispersion correction	-0.025642669	Eh

Report data

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